2-{3-cyclopropyl-5-[2-(2-oxo-1,2-dihydropyridin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 765955
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1c(nn(c1CCn1c(=O)cccc1)CC(=O)O)C1CC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1ccccc1=O)C1CC1
• InChI: InChI=1S/C14H16N4O3/c19-12-3-1-2-7-17(12)8-6-11-15-14(10-4-5-10)16-18(11)9-13(20)21/h1-3,7,10H,4-6,8-9H2,(H,20,21)
• InChIKey: BHDLFUHGFTXAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-cyclopropyl-5-[2-(2-oxo-1,2-dihydropyridin-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {3-cyclopropyl-5-[2-(2-oxopyridin-1-yl)ethyl]-1,2,4-triazol-1-yl}acetic acid
• Synonyms: {3-cyclopropyl-5-[2-(2-oxopyridin-1(2H)-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6262004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88444346
• LogD (pH = 7.4): -2.3811438
• Log P: 0.99331564
• Molar Refractivity: 87.7667 cm^3
• Polarizability: 28.138062 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.84
• LOG S: -1.9
• Polar Surface Area: 90.01 Å^2
• Rotatable Bonds: 6